2,3,4,5-tetrachloro-6-[[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

C24H15Cl4F3N2O4S — CID 18895831

IUPAC2,3,4,5-tetrachloro-6-[[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCC(Sc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C24H15Cl4F3N2O4S/c1-10(21(34)33-14-8-3-2-7-13(14)24(29,30)31)38-12-6-4-5-11(9-12)32-22(35)15-16(23(36)37)18(26)20(28)19(27)17(15)25/h2-10H,1H3,(H,32,35)(H,33,34)(H,36,37)
InChIKeyVKVMXZIGTAALAZ-UHFFFAOYSA-N
MW626.27 g/mol
LogP8.39
Rot. Bonds7

About 2,3,4,5-tetrachloro-6-[[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid

2,3,4,5-tetrachloro-6-[[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18895831) has the molecular formula C24H15Cl4F3N2O4S and a molecular weight of 626.27 g/mol. Its IUPAC name is 2,3,4,5-tetrachloro-6-[[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrachloro-6-[[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
PubChem CID18895831
Molecular FormulaC24H15Cl4F3N2O4S
Molecular Weight626.27 g/mol
Exact Mass623.95
IUPAC Name2,3,4,5-tetrachloro-6-[[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
SMILESCC(Sc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C24H15Cl4F3N2O4S/c1-10(21(34)33-14-8-3-2-7-13(14)24(29,30)31)38-12-6-4-5-11(9-12)32-22(35)15-16(23(36)37)18(26)20(28)19(27)17(15)25/h2-10H,1H3,(H,32,35)(H,33,34)(H,36,37)
InChIKeyVKVMXZIGTAALAZ-UHFFFAOYSA-N
XLogP8.39
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.27
LogP ≤ 58.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2,3,4,5-tetrachloro-6-[[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,4,5-tetrachloro-6-[[3-[1-(2-methoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895877
2,3,4,5-tetrachloro-6-[[3-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895837
4-[[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896407
3-chloro-N-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18904701
2,3,4,5-tetrachloro-6-[[4-[1-(3-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785408
2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
CID 19316540
2,3,4,5-tetrachloro-6-[[3-[1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896014
2,3,4,5-tetrachloro-6-[[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896086
2-[[3-(2-anilino-2-oxo-1-phenylethyl)sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896046
2,3,4,5-tetrachloro-6-[[3-[2-(2-methoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18896093
2-[[3-[2-(5-carboxy-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896112
N-[(E)-1-(4-fluorophenyl)-3-oxo-3-[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19310492

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrachloro-6-[[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2,3,4,5-tetrachloro-6-[[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18895831) is 2,3,4,5-tetrachloro-6-[[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2,3,4,5-tetrachloro-6-[[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2,3,4,5-tetrachloro-6-[[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is CC(Sc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2,3,4,5-tetrachloro-6-[[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
The InChIKey is VKVMXZIGTAALAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl4F3N2O4S/c1-10(21(34)33-14-8-3-2-7-13(14)24(29,30)31)38-12-6-4-5-11(9-12)32-22(35)15-16(23(36)37)18(26)20(28)19(27)17(15)25/h2-10H,1H3,(H,32,35)(H,33,34)(H,36,37).
What are the key properties of 2,3,4,5-tetrachloro-6-[[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid?
2,3,4,5-tetrachloro-6-[[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 626.27 g/mol, XLogP of 8.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrachloro-6-[[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18895831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).